N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 378037
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: C1(C(=O)NCc2c(ccs2)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1sccc1C
• InChI: InChI=1S/C14H18N2O2S/c1-3-5-16-9-11(7-13(16)17)14(18)15-8-12-10(2)4-6-19-12/h3-4,6,11H,1,5,7-9H2,2H3,(H,15,18)
• InChIKey: MMTFMOVZXQSFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[(3-methyl-2-thienyl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3214779
• LogD (pH = 7.4): 1.3214779
• Log P: 1.3214779
• 摩尔折射率: 75.6658 cm^3
• 极化性: 28.780725 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5